Tuturial: ( ab initio ) Density Functional Calculations with FPLO - - PowerPoint PPT Presentation

Tuturial: (ab initio) Density Functional Calculations with FPLO

Manuel Richter (IFW Dresden) FPLO: full-potential local-orbital code; http://www.fplo.de 100,000 FORTRAN lines; 100,000 C lines; 20 person years here: basic handling of the code, no internal stuff You will sit at the computer and solve tasks, 40 students at 20 computers assisted by 4 tutors: band structure of Al; magnetic moment of Fe; magneto-crystalline anisotropy of Co; magnetic ground state of Ni2

Electronic Structure: LDA, LSDA, Tight Binding, DMFT

Manuel Richter (IFW Dresden) A Local Density Approximation (LDA) B Tight Binding Approximation (TB) C Local Spin Density Approximation (LSDA) D Applications and a Hint on Dynamical Mean Field Theory (DMFT)

Dresden: founded in 1206; flooded in 2002

500.000 inhabitants, 50.000 at University, 3 Max-Planck-Institutes, 3 Leibniz-Institutes

Berlin Hamburg Munich Prague Pl Dresden

IFW: Solid State and Materials Res. ≈ 450 employees, 65 staff scientists Theoretical Solid State Physics with 10 senior scientists, 3 postdocs, 6 PhD students, guests, ≈ 300 CPUs

Recommended Literature:

LDA

• H. Eschrig

The Fundamentals of Density Functional Theory EAGLE 2003, ISBN 3-937219-04-8 TB

• J. Singleton

Band Theory and Electronic Properties of Solids Oxford University Press 2006, ISBN 0-19-850644-9 LSDA

• S. Blundell

Magnetism in Condensed Matter Oxford University Press 2006, ISBN 0-19-850591-4

• J. K¨

ubler Theory of Itinerant Electron Magnetism Oxford University Press 2000, ISBN 0-19-850028-9

• M. Richter

Band structure theory of magnetism in 3d-4f compounds

• J. Phys. D: Applied Physics 31, 1017–1048 (1998)

DMFT

• A. Georges

Dynamical mean-field theory of strongly correlated et al. fermion systems and the limit of infinite dimensions

• Rev. Mod. Phys. 68, 13–125 (1996)